I have to find out the packing density for a group of spherical atoms in a simulation box. Is it possible to solve this using the Voronoi command from the LAMMPS?

You have to provide more context. What are “spherical atoms”? Aren’t all atoms “spherical”?

Difficult to say. What exactly do you want get from the Voronoi tesselation?

The main challenge is that a group of atoms as such does not define a volume. So how would you define this volume?

Dear Professor Axel,

All the atoms are spherical. I found in a paper that to find out the packing density of a bulk of dimer, they have used the Voronoi command to find out the Voronoi volume of the individual spheres. I thought if the same thing I could apply to a group of spherical atoms to find out the packing density. Defining the volume is a real challenge here. May I know do you have any suggestions for this?

You are just repeating what you wrote and not really answering what I asked for. What makes it special so you call your atoms “spherical”? What does a typical input of yours look like that you want to analyze?

Sorry, but you either must be misreading something here or what is done in the paper makes no sense. The Voronoi tesselation will subdivide the *entire* volume and thus the packing density of a bulk system will consequently always be 1.